4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

C18H16ClF3N4O — CID 122442643

IUPAC4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C(C)C)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C18H16ClF3N4O/c1-9(2)26-16-14(10(3)25-26)15(19)13(8-23-16)17(27)24-12-6-4-11(5-7-12)18(20,21)22/h4-9H,1-3H3,(H,24,27)
InChIKeyNINVGNYBLRORJU-UHFFFAOYSA-N
MW396.80 g/mol
LogP5.25
Rot. Bonds3

About 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442643) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122442643
Molecular FormulaC18H16ClF3N4O
Molecular Weight396.80 g/mol
Exact Mass396.10
IUPAC Name4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C(C)C)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12
InChIInChI=1S/C18H16ClF3N4O/c1-9(2)26-16-14(10(3)25-26)15(19)13(8-23-16)17(27)24-12-6-4-11(5-7-12)18(20,21)22/h4-9H,1-3H3,(H,24,27)
InChIKeyNINVGNYBLRORJU-UHFFFAOYSA-N
XLogP5.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.80
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442643) is 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C(C)C)c2ncc(C(=O)Nc3ccc(C(F)(F)F)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is NINVGNYBLRORJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c1-9(2)26-16-14(10(3)25-26)15(19)13(8-23-16)17(27)24-12-6-4-11(5-7-12)18(20,21)22/h4-9H,1-3H3,(H,24,27).
What are the key properties of 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 396.80 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-propan-2-yl-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).